GENERAL INFO
| Title: | Afidopyropen_CONF57_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351826 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C33H39NO9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C27 | 1.320971 |
| O1 | C15 | 1.459186 |
| O2 | C19 | 1.432036 |
| O2 | C28 | 1.333581 |
| O3 | C18 | 1.400893 |
| O3 | H66 | 0.960568 |
| O4 | H67 | 0.963321 |
| O4 | C21 | 1.407351 |
| O5 | C23 | 1.424730 |
| O5 | C34 | 1.334509 |
| O6 | C29 | 1.378095 |
| O6 | C36 | 1.337526 |
| O7 | C28 | 1.202598 |
| O8 | C29 | 1.204000 |
| O9 | C34 | 1.202296 |
| N10 | C41 | 1.318961 |
| N10 | C43 | 1.326062 |
| C11 | C13 | 1.559696 |
| C11 | C22 | 1.540062 |
| C11 | C12 | 1.557532 |
| C11 | C17 | 1.536531 |
| C12 | C14 | 1.553215 |
| C12 | H44 | 1.099202 |
| C12 | C16 | 1.529606 |
| C13 | C15 | 1.538573 |
| C13 | C21 | 1.534336 |
| C13 | H45 | 1.100708 |
| C14 | C24 | 1.532650 |
| C14 | C19 | 1.540356 |
| C14 | C23 | 1.540972 |
| C15 | C18 | 1.538495 |
| C15 | C25 | 1.521755 |
| C16 | H47 | 1.089654 |
| C16 | H46 | 1.092694 |
| C16 | C18 | 1.517841 |
| C17 | H48 | 1.096857 |
| C17 | C20 | 1.522006 |
| C17 | H49 | 1.092134 |
| C18 | H50 | 1.103356 |
| C19 | C20 | 1.516916 |
| C19 | H51 | 1.094728 |
| C20 | H52 | 1.092650 |
| C20 | H53 | 1.091309 |
| C21 | H54 | 1.098464 |
| C21 | C26 | 1.502361 |
| C22 | H56 | 1.088099 |
| C22 | H55 | 1.084260 |
| C22 | H57 | 1.088551 |
| C23 | H59 | 1.089739 |
| C23 | H58 | 1.091441 |
| C24 | H62 | 1.086217 |
| C24 | H60 | 1.090253 |
| C24 | H61 | 1.090420 |
| C25 | H65 | 1.086334 |
| C25 | H64 | 1.088662 |
| C25 | H63 | 1.088282 |
| C26 | C29 | 1.431850 |
| C26 | C27 | 1.361131 |
| C27 | C31 | 1.428424 |
| C28 | C30 | 1.481246 |
| C30 | H68 | 1.082263 |
| C30 | C32 | 1.506225 |
| C30 | C33 | 1.508419 |
| C31 | H69 | 1.078927 |
| C31 | C36 | 1.347860 |
| C32 | H71 | 1.081528 |
| C32 | H70 | 1.081505 |
| C32 | C33 | 1.481329 |
| C33 | H73 | 1.081526 |
| C33 | H72 | 1.081549 |
| C34 | C35 | 1.480560 |
| C35 | H74 | 1.082314 |
| C35 | C37 | 1.510209 |
| C35 | C38 | 1.505484 |
| C36 | C39 | 1.464506 |
| C37 | C38 | 1.481361 |
| C37 | H75 | 1.081574 |
| C37 | H76 | 1.081821 |
| C38 | H77 | 1.081401 |
| C38 | H78 | 1.081445 |
| C39 | C40 | 1.393921 |
| C39 | C41 | 1.396607 |
| C40 | H79 | 1.081107 |
| C40 | C42 | 1.382964 |
| C41 | H80 | 1.084599 |
| C42 | H81 | 1.081017 |
| C42 | C43 | 1.385941 |
| C43 | H82 | 1.084015 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2012.96582380 | Eh |
| Nuclear Repulsion | 5429.51157923 | Eh |
| Electronic Energy | -7442.47740303 | Eh |
| One Electron Energy | -13551.74477758 | Eh |
| Two Electron Energy | 6109.26737456 | Eh |
| Potential Energy | -4017.29680904 | Eh |
| Kinetic Energy | 2004.33098524 | Eh |
| Virial Ratio | 2.00430809 | |
| Dispersion correction | -0.053405654 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.77957 | -41.47949 | 0.30008 |
| y | 9.01651 | -9.43115 | -0.41464 |
| z | -6.13973 | 6.32363 | 0.18390 |
| μ [Debye] | 1.38241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2012.9658238 | Eh |
| Final Single Point Energy | -2013.01922946 | |
| Nuclear Repulsion | 5429.51157923 | Eh |
| Dispersion correction | -0.053405654 | Eh |
Report data
This HTML file
